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Dy2Pu7Hf2

Alexandria ALEX

Alex-ID: agm011379697 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Pu7Hf2
Alex-ID
agm011379697
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
241.82
ų
Cell a
6.4298
Å
Cell b
6.2959
Å
Cell c
6.0897
Å
α angle
96.66
°
β angle
96.63
°
γ angle
95.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pu7Hf2
Dy
2.00 · 18.2%
Pu
7.00 · 63.6%
Hf
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
0.2064
eV/atom
Corrected total energy
-127.1679
eV
Raw total energy
-127.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.5221
Total magnetisation
5.1631
μB

Additional Information

Prototype ID

A2B2C7_1047_spg2

Decomposition

Dy Pu Hf

Computed at

2024-05-29 04:59:51.256595

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011379697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011379697
data_agm011379697
_cell_length_a     6.42978
_cell_length_b     6.29593
_cell_length_c     6.08969
_cell_angle_alpha  96.65730
_cell_angle_beta   96.63425
_cell_angle_gamma  95.29661
_cell_volume       241.81790
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.41757 0.58075 0.24518 1.00000
  Dy2 Dy 0.58243 0.41925 0.75482 1.00000
  Pu1 Pu 0.08979 0.14261 0.91641 1.00000
  Pu2 Pu 0.36122 0.92587 0.85676 1.00000
  Pu3 Pu 0.91021 0.85739 0.08359 1.00000
  Pu4 Pu 0.63878 0.07413 0.14324 1.00000
  Pu5 Pu 0.00000 0.50000 0.00000 1.00000
  Pu6 Pu 0.13345 0.60980 0.67705 1.00000
  Pu7 Pu 0.86655 0.39020 0.32295 1.00000
  Hf1 Hf 0.24340 0.05196 0.41514 1.00000
  Hf2 Hf 0.75660 0.94804 0.58486 1.00000
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